2-(5-bromopyridine-3-carbonyl)-2-[2-(cyclohexylmethoxy)acetyl]hexanedioic acid

C21H26BrNO7 — CID 151208148

IUPAC2-(5-bromopyridine-3-carbonyl)-2-[2-(cyclohexylmethoxy)acetyl]hexanedioic acid
SMILESO=C(O)CCCC(C(=O)O)(C(=O)COCC1CCCCC1)C(=O)c1cncc(Br)c1
InChIInChI=1S/C21H26BrNO7/c22-16-9-15(10-23-11-16)19(27)21(20(28)29,8-4-7-18(25)26)17(24)13-30-12-14-5-2-1-3-6-14/h9-11,14H,1-8,12-13H2,(H,25,26)(H,28,29)
InChIKeyNJSFGOSXRTXPPN-UHFFFAOYSA-N
MW484.34 g/mol
LogP3.52
Rot. Bonds12

About 2-(5-bromopyridine-3-carbonyl)-2-[2-(cyclohexylmethoxy)acetyl]hexanedioic acid

2-(5-bromopyridine-3-carbonyl)-2-[2-(cyclohexylmethoxy)acetyl]hexanedioic acid (PubChem CID 151208148) has the molecular formula C21H26BrNO7 and a molecular weight of 484.34 g/mol. Its IUPAC name is 2-(5-bromopyridine-3-carbonyl)-2-[2-(cyclohexylmethoxy)acetyl]hexanedioic acid.

Molecular Properties

Compound Name2-(5-bromopyridine-3-carbonyl)-2-[2-(cyclohexylmethoxy)acetyl]hexanedioic acid
PubChem CID151208148
Molecular FormulaC21H26BrNO7
Molecular Weight484.34 g/mol
Exact Mass483.09
IUPAC Name2-(5-bromopyridine-3-carbonyl)-2-[2-(cyclohexylmethoxy)acetyl]hexanedioic acid
SMILESO=C(O)CCCC(C(=O)O)(C(=O)COCC1CCCCC1)C(=O)c1cncc(Br)c1
InChIInChI=1S/C21H26BrNO7/c22-16-9-15(10-23-11-16)19(27)21(20(28)29,8-4-7-18(25)26)17(24)13-30-12-14-5-2-1-3-6-14/h9-11,14H,1-8,12-13H2,(H,25,26)(H,28,29)
InChIKeyNJSFGOSXRTXPPN-UHFFFAOYSA-N
XLogP3.52
TPSA130.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.34
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Methyl 5-bromonicotinoylacetate
CID 2736828
[(1S,2S)-2-(5-methoxy-5-oxopentyl)-2-methyl-3-oxocyclopentyl] 5-bromopyridine-3-carboxylate
CID 135010151
[(1S,2S)-2-(4-methoxy-4-oxobutyl)-2-methyl-3-oxocyclopentyl] 5-bromopyridine-3-carboxylate
CID 135010152
Ethyl 3-(5-bromo-3-pyridinyl)-2,2-difluoro-3-oxopropanoate
CID 80201890
3-(5-Bromo-3-pyridinyl)-2,2-difluoro-3-oxopropanoic acid
CID 130501693
Ethyl 3-(5-bromopyridin-3-yl)-3-oxopropanoate
CID 2763056
Diethyl 2-hydroxy-2-[2-(5-methyl-3-pyridinyl)-2-oxoethyl]propanedioate
CID 54395715
Ethyl 6-(5-bromopyridine-3-carbonyl)-7-oxooctanoate
CID 57444500
Ethyl 8-methoxy-6-(5-methylpyridine-3-carbonyl)-7-oxooctanoate
CID 57444515
Ethyl 6-(5-bromopyridine-3-carbonyl)-8-methoxy-7-oxooctanoate
CID 57444516
Ethyl 7-methoxy-5-(5-methylpyridine-3-carbonyl)-6-oxoheptanoate
CID 57444518
Ethyl 6-methoxy-4-(5-methylpyridine-3-carbonyl)-5-oxohexanoate
CID 57444519

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromopyridine-3-carbonyl)-2-[2-(cyclohexylmethoxy)acetyl]hexanedioic acid?
The IUPAC name of 2-(5-bromopyridine-3-carbonyl)-2-[2-(cyclohexylmethoxy)acetyl]hexanedioic acid (CID 151208148) is 2-(5-bromopyridine-3-carbonyl)-2-[2-(cyclohexylmethoxy)acetyl]hexanedioic acid.
What is the SMILES notation for 2-(5-bromopyridine-3-carbonyl)-2-[2-(cyclohexylmethoxy)acetyl]hexanedioic acid?
The canonical SMILES for 2-(5-bromopyridine-3-carbonyl)-2-[2-(cyclohexylmethoxy)acetyl]hexanedioic acid is O=C(O)CCCC(C(=O)O)(C(=O)COCC1CCCCC1)C(=O)c1cncc(Br)c1.
What is the InChIKey of 2-(5-bromopyridine-3-carbonyl)-2-[2-(cyclohexylmethoxy)acetyl]hexanedioic acid?
The InChIKey is NJSFGOSXRTXPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrNO7/c22-16-9-15(10-23-11-16)19(27)21(20(28)29,8-4-7-18(25)26)17(24)13-30-12-14-5-2-1-3-6-14/h9-11,14H,1-8,12-13H2,(H,25,26)(H,28,29).
What are the key properties of 2-(5-bromopyridine-3-carbonyl)-2-[2-(cyclohexylmethoxy)acetyl]hexanedioic acid?
2-(5-bromopyridine-3-carbonyl)-2-[2-(cyclohexylmethoxy)acetyl]hexanedioic acid has a molecular weight of 484.34 g/mol, XLogP of 3.52, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromopyridine-3-carbonyl)-2-[2-(cyclohexylmethoxy)acetyl]hexanedioic acid is sourced from PubChem (CID 151208148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).